data_50O # _chem_comp.id 50O _chem_comp.name "N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-08 _chem_comp.pdbx_modified_date 2015-08-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 398.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 50O _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5CF6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 50O C13 C1 C 0 1 N N N -7.553 -56.665 0.917 -7.553 -56.665 0.917 C13 50O 1 50O C18 C2 C 0 1 N N N -12.049 -59.376 -4.519 -12.049 -59.376 -4.519 C18 50O 2 50O C17 C3 C 0 1 N N N -10.082 -62.039 2.048 -10.082 -62.039 2.048 C17 50O 3 50O C16 C4 C 0 1 N N S -10.511 -55.769 -2.034 -10.511 -55.769 -2.034 C16 50O 4 50O C21 C5 C 0 1 N N N -10.550 -54.312 -2.414 -10.550 -54.312 -2.414 C21 50O 5 50O C24 C6 C 0 1 N N N -9.050 -56.293 2.735 -9.050 -56.293 2.735 C24 50O 6 50O C12 C7 C 0 1 Y N N -11.595 -62.586 0.111 -11.595 -62.586 0.111 C12 50O 7 50O C27 C8 C 0 1 N N N -9.393 -57.232 3.833 -9.393 -57.232 3.833 C27 50O 8 50O C1 C9 C 0 1 Y N N -9.891 -58.664 -1.082 -9.891 -58.664 -1.082 C1 50O 9 50O C2 C10 C 0 1 Y N N -9.747 -59.510 0.028 -9.747 -59.510 0.028 C2 50O 10 50O N3 N1 N 0 1 Y N N -9.164 -57.509 -0.848 -9.164 -57.509 -0.848 N3 50O 11 50O N4 N2 N 0 1 Y N N -10.603 -58.887 -2.200 -10.603 -58.887 -2.200 N4 50O 12 50O C5 C11 C 0 1 Y N N -8.539 -57.638 0.389 -8.539 -57.638 0.389 C5 50O 13 50O C6 C12 C 0 1 Y N N -11.280 -60.951 -1.209 -11.280 -60.951 -1.209 C6 50O 14 50O C7 C13 C 0 1 Y N N -10.486 -60.712 -0.087 -10.486 -60.712 -0.087 C7 50O 15 50O N8 N3 N 0 1 Y N N -11.973 -62.143 -1.067 -11.973 -62.143 -1.067 N8 50O 16 50O C9 C14 C 0 1 Y N N -8.884 -58.846 0.945 -8.884 -58.846 0.945 C9 50O 17 50O C10 C15 C 0 1 Y N N -11.319 -60.014 -2.264 -11.319 -60.014 -2.264 C10 50O 18 50O N11 N4 N 0 1 Y N N -10.691 -61.789 0.747 -10.691 -61.789 0.747 N11 50O 19 50O C14 C16 C 0 1 N N N -9.124 -56.329 -1.733 -9.124 -56.329 -1.733 C14 50O 20 50O N15 N5 N 0 1 N N N -12.084 -60.229 -3.348 -12.084 -60.229 -3.348 N15 50O 21 50O N19 N6 N 0 1 N N N -7.672 -56.241 2.192 -7.672 -56.241 2.192 N19 50O 22 50O O20 O1 O 0 1 N N N -6.546 -56.479 0.277 -6.546 -56.479 0.277 O20 50O 23 50O O22 O2 O 0 1 N N N -11.680 -54.075 -3.255 -11.680 -54.075 -3.255 O22 50O 24 50O O23 O3 O 0 1 N N N -11.123 -56.521 -3.086 -11.123 -56.521 -3.086 O23 50O 25 50O C25 C17 C 0 1 N N N -6.579 -55.642 3.017 -6.579 -55.642 3.017 C25 50O 26 50O C26 C18 C 0 1 N N N -9.317 -55.765 4.097 -9.317 -55.765 4.097 C26 50O 27 50O C28 C19 C 0 1 N N N -5.156 -55.983 2.731 -5.156 -55.983 2.731 C28 50O 28 50O C29 C20 C 0 1 N N N -5.817 -56.504 3.966 -5.817 -56.504 3.966 C29 50O 29 50O H1 H1 H 0 1 N N N -12.760 -59.753 -5.269 -12.760 -59.753 -5.269 H1 50O 30 50O H2 H2 H 0 1 N N N -12.327 -58.351 -4.234 -12.327 -58.350 -4.234 H2 50O 31 50O H3 H3 H 0 1 N N N -11.034 -59.377 -4.943 -11.034 -59.377 -4.943 H3 50O 32 50O H4 H4 H 0 1 N N N -10.459 -62.990 2.453 -10.459 -62.990 2.453 H4 50O 33 50O H5 H5 H 0 1 N N N -8.989 -62.096 1.936 -8.989 -62.096 1.936 H5 50O 34 50O H6 H6 H 0 1 N N N -10.338 -61.220 2.736 -10.338 -61.220 2.736 H6 50O 35 50O H7 H7 H 0 1 N N N -11.116 -55.889 -1.123 -11.116 -55.889 -1.123 H7 50O 36 50O H8 H8 H 0 1 N N N -9.628 -54.048 -2.953 -9.628 -54.048 -2.953 H8 50O 37 50O H9 H9 H 0 1 N N N -10.632 -53.697 -1.506 -10.632 -53.697 -1.506 H9 50O 38 50O H10 H10 H 0 1 N N N -9.850 -56.119 2.001 -9.850 -56.119 2.001 H10 50O 39 50O H11 H11 H 0 1 N N N -11.969 -63.504 0.539 -11.969 -63.504 0.539 H11 50O 40 50O H12 H12 H 0 1 N N N -10.368 -57.742 3.837 -10.368 -57.742 3.837 H12 50O 41 50O H13 H13 H 0 1 N N N -8.625 -57.905 4.242 -8.625 -57.905 4.241 H13 50O 42 50O H14 H14 H 0 1 N N N -8.559 -59.223 1.904 -8.559 -59.223 1.903 H14 50O 43 50O H15 H15 H 0 1 N N N -8.648 -56.617 -2.682 -8.648 -56.617 -2.682 H15 50O 44 50O H16 H16 H 0 1 N N N -8.526 -55.544 -1.246 -8.526 -55.544 -1.246 H16 50O 45 50O H17 H17 H 0 1 N N N -13.030 -60.215 -3.025 -13.030 -60.215 -3.025 H17 50O 46 50O H18 H18 H 0 1 N N N -11.708 -53.157 -3.497 -11.708 -53.157 -3.497 H18 50O 47 50O H19 H19 H 0 1 N N N -11.109 -57.445 -2.865 -11.108 -57.445 -2.865 H19 50O 48 50O H20 H20 H 0 1 N N N -6.757 -54.611 3.356 -6.757 -54.611 3.356 H20 50O 49 50O H21 H21 H 0 1 N N N -8.493 -55.356 4.700 -8.493 -55.356 4.700 H21 50O 50 50O H22 H22 H 0 1 N N N -10.235 -55.193 4.295 -10.235 -55.193 4.295 H22 50O 51 50O H23 H23 H 0 1 N N N -4.910 -56.669 1.908 -4.910 -56.669 1.908 H23 50O 52 50O H24 H24 H 0 1 N N N -4.379 -55.209 2.808 -4.378 -55.209 2.808 H24 50O 53 50O H25 H25 H 0 1 N N N -6.057 -57.574 4.052 -6.057 -57.574 4.052 H25 50O 54 50O H26 H26 H 0 1 N N N -5.526 -56.113 4.952 -5.526 -56.113 4.952 H26 50O 55 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 50O C18 N15 SING N N 1 50O N15 C10 SING N N 2 50O O22 C21 SING N N 3 50O O23 C16 SING N N 4 50O C21 C16 SING N N 5 50O C10 N4 DOUB Y N 6 50O C10 C6 SING Y N 7 50O N4 C1 SING Y N 8 50O C16 C14 SING N N 9 50O C14 N3 SING N N 10 50O C6 N8 SING Y N 11 50O C6 C7 DOUB Y N 12 50O C1 N3 SING Y N 13 50O C1 C2 DOUB Y N 14 50O N8 C12 DOUB Y N 15 50O N3 C5 SING Y N 16 50O C7 C2 SING Y N 17 50O C7 N11 SING Y N 18 50O C2 C9 SING Y N 19 50O C12 N11 SING Y N 20 50O O20 C13 DOUB N N 21 50O C5 C13 SING N N 22 50O C5 C9 DOUB Y N 23 50O N11 C17 SING N N 24 50O C13 N19 SING N N 25 50O N19 C24 SING N N 26 50O N19 C25 SING N N 27 50O C28 C25 SING N N 28 50O C28 C29 SING N N 29 50O C24 C27 SING N N 30 50O C24 C26 SING N N 31 50O C25 C29 SING N N 32 50O C27 C26 SING N N 33 50O C18 H1 SING N N 34 50O C18 H2 SING N N 35 50O C18 H3 SING N N 36 50O C17 H4 SING N N 37 50O C17 H5 SING N N 38 50O C17 H6 SING N N 39 50O C16 H7 SING N N 40 50O C21 H8 SING N N 41 50O C21 H9 SING N N 42 50O C24 H10 SING N N 43 50O C12 H11 SING N N 44 50O C27 H12 SING N N 45 50O C27 H13 SING N N 46 50O C9 H14 SING N N 47 50O C14 H15 SING N N 48 50O C14 H16 SING N N 49 50O N15 H17 SING N N 50 50O O22 H18 SING N N 51 50O O23 H19 SING N N 52 50O C25 H20 SING N N 53 50O C26 H21 SING N N 54 50O C26 H22 SING N N 55 50O C28 H23 SING N N 56 50O C28 H24 SING N N 57 50O C29 H25 SING N N 58 50O C29 H26 SING N N 59 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 50O SMILES ACDLabs 12.01 "C(N(C1CC1)C2CC2)(c3n(c5c(c3)c4c(ncn4C)c(n5)NC)CC(CO)O)=O" 50O InChI InChI 1.03 "InChI=1S/C20H26N6O3/c1-21-18-16-17(24(2)10-22-16)14-7-15(25(19(14)23-18)8-13(28)9-27)20(29)26(11-3-4-11)12-5-6-12/h7,10-13,27-28H,3-6,8-9H2,1-2H3,(H,21,23)/t13-/m0/s1" 50O InChIKey InChI 1.03 FHJUPPRBBPCLDY-ZDUSSCGKSA-N 50O SMILES_CANONICAL CACTVS 3.385 "CNc1nc2n(C[C@H](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5" 50O SMILES CACTVS 3.385 "CNc1nc2n(C[CH](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5" 50O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNc1c2c(c3cc(n(c3n1)C[C@@H](CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C" 50O SMILES "OpenEye OEToolkits" 1.9.2 "CNc1c2c(c3cc(n(c3n1)CC(CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 50O "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 50O "Create component" 2015-07-08 RCSB 50O "Initial release" 2015-08-26 RCSB #